LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt, thermostatted by fix controller

units           lj
atom_style      atomic
boundary        p p m
processors      * * 1
lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region          box block 0 10 0 10 -4 14
region          slab block 0 10 0 10 0 10
create_box      1 box
Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143)
  2 by 1 by 1 MPI processor grid
create_atoms    1 region slab
Created 4200 atoms
  Time spent = 0.00055027 secs
mass            1 1.0

velocity        all create 1.44 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    delay 2 every 2 check yes

fix             1 all nve
fix             3 all langevin 1.5 1.5 0.5 412513

variable        zhi internal $(10.5*zlat)
variable        zhi internal 17.635760009516324942
variable        kwall equal 20.0
fix             2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5

variable        pzz equal pzz
fix             ave all ave/time 10 10 100 v_pzz
# equilibrate

thermo_style    custom  step temp pxx pyy pzz f_ave v_zhi
thermo           500
run             2500
Neighbor list info ...
  update every 2 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes
Step Temp Pxx Pyy Pzz f_ave v_zhi 
       0         1.44   -2.8234811   -2.8425184   -2.7022745            0     17.63576 
     500    1.4685077    2.9959993    2.9101136    2.9557017    2.9691654     17.63576 
    1000    1.4660014    2.3677693    2.4832805    2.3853443     2.495998     17.63576 
    1500     1.503875    1.9958194    1.8192177    1.8732779    1.9196618     17.63576 
    2000     1.508944    1.6772869    1.6171356    1.5363361    1.6221247     17.63576 
    2500    1.4754205    1.4808824    1.3803411    1.3538329     1.433588     17.63576 
Loop time of 5.20209 on 2 procs for 2500 steps with 4200 atoms

Performance: 207608.821 tau/day, 480.576 timesteps/s
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.0816     | 3.1008     | 3.1199     |   1.1 | 59.61
Neigh   | 1.5272     | 1.5364     | 1.5455     |   0.7 | 29.53
Comm    | 0.12968    | 0.15815    | 0.18662    |   7.2 |  3.04
Output  | 0.00012827 | 0.00048637 | 0.00084448 |   0.0 |  0.01
Modify  | 0.3743     | 0.37516    | 0.37602    |   0.1 |  7.21
Other   |            | 0.03114    |            |       |  0.60

Nlocal:    2100 ave 2121 max 2079 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    2593 ave 2606 max 2580 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    62766.5 ave 63603 max 61930 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 125533
Ave neighs/atom = 29.8888
Neighbor list builds = 410
Dangerous builds = 0

# use time averaged pressure for control
#fix             10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi

# use instantaneous pressure for control
fix             10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi

# run with controller

run             5000
Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes
Step Temp Pxx Pyy Pzz f_ave v_zhi 
    2500    1.4754205     1.482216    1.3815843    1.3550522     1.433588     17.63576 
    3000    1.4805196    1.4121967    1.3859531    1.4360385    1.3724589    16.755204 
    3500    1.4909046    1.3658062    1.3441219    1.3839841    1.3998033    15.699356 
    4000     1.500835    1.4985308    1.4043943    1.3989491    1.4418757    15.030304 
    4500    1.5371526    1.4614358    1.4941526     1.455191    1.5121676    14.738878 
    5000    1.4766657    1.4037866    1.2404757    1.3679074    1.4173969    14.670117 
    5500      1.48302    1.5591058    1.3928461    1.3952178    1.5334476     14.58675 
    6000    1.5191325    1.4416274    1.5290468    1.5077685    1.5176605    14.560389 
    6500     1.495773    1.6695592    1.6621934    1.6073908    1.5508856    14.668722 
    7000    1.5033866      1.48723    1.5054815    1.4755225    1.5024653    14.676533 
    7500    1.5512429    1.6282941    1.7399228    1.6351273    1.6851571    14.671092 
Loop time of 9.76074 on 2 procs for 5000 steps with 4200 atoms

Performance: 221294.755 tau/day, 512.256 timesteps/s
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5979     | 5.6281     | 5.6583     |   1.3 | 57.66
Neigh   | 2.9053     | 2.9335     | 2.9618     |   1.6 | 30.05
Comm    | 0.31645    | 0.37703    | 0.43762    |   9.9 |  3.86
Output  | 0.00025439 | 0.0009656  | 0.0016768  |   0.0 |  0.01
Modify  | 0.75674    | 0.75966    | 0.76258    |   0.3 |  7.78
Other   |            | 0.06145    |            |       |  0.63

Nlocal:    2100 ave 2109 max 2091 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    2578 ave 2578 max 2578 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs:    63578.5 ave 64145 max 63012 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 127157
Ave neighs/atom = 30.2755
Neighbor list builds = 816
Dangerous builds = 0

Total wall time: 0:00:14
